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Chemical ID: 6877082
Chemical ID:
6877082
Name [?]:
9-(4-bromophenyl)-3-isopentyl-8-methyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)CCC(C)C)c3ccc(cc3)Br
InChi [?]:
InChI=1/C18H19BrN2OS/c1-11(2)8-9-21-10-20-17-16(18(21)22)15(12(3)23-17)13-4-6-14(19)7-5-13/h4-7,10-11H,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:15,16,1,18,22,19,21,13,12,8,14,2,17,20,3,4,5,10,23,7,9,11,6/E:(1,2)(4,5)(6,7)/rA:23nCCCCCSNCNCOCCCCCCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s13;s14;s14;s3;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19BrN2OS |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7989 |
Area: | 542.203 |
Solvation: | -1.75616 |
Coulombic: | -24.4409 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 391.326 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.55 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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